ergo
integrals_2el_repeating.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
39 #ifndef INTEGRALS_2EL_REPEATING
40 #define INTEGRALS_2EL_REPEATING
41 
42 
43 #include "basisinfo.h"
44 
46 {
47  public:
48  IntegratorCase(int Nmax_in,
49  int noOfMonomials,
50  ergo_real exponent_in,
51  const ergo_real* newList);
53  int Nmax;
56 };
57 
59 {
60  public:
61  explicit IntegratorWithMemory(const IntegralInfo* b);
63 
65 
66  private:
68  int noOfCases;
70 };
71 
72 
73 
74 #endif
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
IntegratorWithMemory
Definition: integrals_2el_repeating.h:59
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
DistributionSpecStruct
Definition: basisinfo.h:50
IntegratorWithMemory::integralInfo
const IntegralInfo * integralInfo
Definition: integrals_2el_repeating.h:67
ergo_real
double ergo_real
Definition: realtype.h:69
IntegralInfo::multiply_by_hermite_conversion_matrix_from_left
int multiply_by_hermite_conversion_matrix_from_left(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:261
template_blas_fabs
Treal template_blas_fabs(Treal x)
IntegratorCase::~IntegratorCase
~IntegratorCase()
Definition: integrals_2el_repeating.cc:65
IntegralInfo::monomial_info
monomial_info_struct monomial_info
Definition: integral_info.h:105
MAX_NO_OF_CASES
const int MAX_NO_OF_CASES
Definition: integrals_2el_repeating.cc:73
monomial_info_struct::no_of_monomials_list
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
monomial_info_struct::monomial_index_list
int monomial_index_list[MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1]
Definition: monomial_info.h:62
get_related_integrals_hermite
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
IntegratorCase::IntegratorCase
IntegratorCase(int Nmax_in, int noOfMonomials, ergo_real exponent_in, const ergo_real *newList)
Definition: integrals_2el_repeating.cc:53
IntegratorCase::exponent
ergo_real exponent
Definition: integrals_2el_repeating.h:54
IntegratorWithMemory::do_2e_integral
ergo_real do_2e_integral(const DistributionSpecStruct *psi)
Definition: integrals_2el_repeating.cc:90
IntegratorWithMemory::caseList
IntegratorCase ** caseList
Definition: integrals_2el_repeating.h:69
basisinfo.h
Code for setting up basis functions starting from shells.
integrals_hermite.h
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
JK::ExchWeights
Definition: integral_info.h:148
DistributionSpecStruct::monomialInts
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
integrals_2el_repeating.h
Functionality for keeping track of certain kinds of integrals that are computed repeatedly,...
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
IntegratorCasePtr
IntegratorCase * IntegratorCasePtr
Definition: integrals_2el_repeating.cc:71
IntegratorCase::list
ergo_real * list
Definition: integrals_2el_repeating.h:55
IntegralInfo::multiply_by_hermite_conversion_matrix_from_right
int multiply_by_hermite_conversion_matrix_from_right(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:253
IntegratorWithMemory::IntegratorWithMemory
IntegratorWithMemory(const IntegralInfo *b)
Definition: integrals_2el_repeating.cc:75
IntegratorWithMemory::noOfCases
int noOfCases
Definition: integrals_2el_repeating.h:68
IntegratorCase
Definition: integrals_2el_repeating.h:46
DistributionSpecStruct::exponent
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
IntegratorCase::Nmax
int Nmax
Definition: integrals_2el_repeating.h:53
IntegratorWithMemory::~IntegratorWithMemory
~IntegratorWithMemory()
Definition: integrals_2el_repeating.cc:82
pitopow52
#define pitopow52
Definition: pi.h:59